118119
 OpenBabel05082101102D

 24 25  0  0  1  0  0  0  0  0999 V2000
    2.2788    0.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    1.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    0.3261    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8968    0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.8649    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0878   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    0.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068    0.3769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632    1.1660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754    1.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    3.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    3.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    2.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -3.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
118119

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
141

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABAAAAGgAAAAAADBSwmAMyCIAABACAAiBCAAACAAAgAAAIiAAACIgZJiKAMRiiMAAkwAEOqAeAwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-4-phenyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-4-phenyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-4-phenyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME>
2-methyl-4-phenyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-4-phenyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-4-phenyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O2/c1-8-11-7-10(12-8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YPPGSWWESBCSCT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.8

>  <PUBCHEM_EXACT_MASS>
164.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
164.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1OCC(O1)C2=CC=CC=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1OCC(O1)C2=CC=CC=C2

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.08373

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
3  6  3
5  7  3
6  8  8
6  9  8
8  10  8
9  11  8

$$$$
